Talk by Dr. Yu Xie and Dr. Michael Gastegger, Senior Researchers at Microsoft AI4Science. The session covers BioEmu, a generative deep learning system that can generate thousands of statistically independent samples from protein structure ensembles per hour on a single GPU. It discusses training methods, data requirements, and validated results such as relative free energy errors around 1 kcal/mol, and how simultaneous emulation of structural ensembles and thermodynamic properties yields mechanistic insights. Location: H 0110, TU Berlin main building, Straße des 17. Juni 135, 10623 Berlin. Duration approximately 45 minutes.
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generative deep learning
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